(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid

C12H13BrN2O2S — CID 137368415

IUPAC(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H13BrN2O2S/c1-12(2,3)15(11(16)17)10-14-8-5-4-7(13)6-9(8)18-10/h4-6H,1-3H3,(H,16,17)
InChIKeyCPXPZNFIDHOAMM-UHFFFAOYSA-N
MW329.22 g/mol
LogP4.34
Rot. Bonds1

About (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid

(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid (PubChem CID 137368415) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid.

Molecular Properties

Compound Name(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
PubChem CID137368415
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H13BrN2O2S/c1-12(2,3)15(11(16)17)10-14-8-5-4-7(13)6-9(8)18-10/h4-6H,1-3H3,(H,16,17)
InChIKeyCPXPZNFIDHOAMM-UHFFFAOYSA-N
XLogP4.34
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
N-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 41110507
(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
CID 67311856
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278
N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942058
tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid
CID 67097473
N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86647888
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenoxyacetamide;hydrochloride
CID 18563772
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 43960890
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide;hydrochloride
CID 44923384

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid?
The IUPAC name of (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid (CID 137368415) is (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid.
What is the SMILES notation for (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid?
The canonical SMILES for (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1nc2ccc(Br)cc2s1.
What is the InChIKey of (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid?
The InChIKey is CPXPZNFIDHOAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-12(2,3)15(11(16)17)10-14-8-5-4-7(13)6-9(8)18-10/h4-6H,1-3H3,(H,16,17).
What are the key properties of (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid?
(6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid has a molecular weight of 329.22 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzothiazol-2-yl)-tert-butylcarbamic acid is sourced from PubChem (CID 137368415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).